Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses

Wang, Binbin; Luo, Liangshun; Guo, Enyu; Su, Yanqing; Wang, Mingyue; Ritchie, Robert O.; Dong, Fuyu; Wang, Liang; Guo, Jingjie; Fu, Hengzhi

doi:10.1038/s41524-018-0097-4

Title: Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses

Journal Article · Mon Jul 30 00:00:00 EDT 2018 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-018-0097-4· OSTI ID:1461215

Wang, Binbin; Luo, Liangshun;

; Su, Yanqing; Wang, Mingyue;

; Dong, Fuyu; Wang, Liang; Guo, Jingjie; Fu, Hengzhi

The hidden order of atomic packing in amorphous structures and how this may provide the origin of plastic events have long been a goal in the understanding of plastic deformation in metallic glasses. To pursue this issue, we employ here molecular dynamic simulations to create three-dimensional models for a few metallic glasses where, based on the geometrical frustration of the coordination polyhedra, we classify the atoms in the amorphous structure into six distinct species, where “gradient atomic packing structure” exists. The local structure in the amorphous state can display a gradual transition from loose stacking to dense stacking of atoms, followed by a gradient evolution of atomic performance. As such, the amorphous alloy specifically comprises three discernible regions: solid-like, transition, and liquid-like regions, each one possessing different types of atoms. We also demonstrate that the liquid-like atoms correlate most strongly with fertile sites for shear transformation, the transition atoms take second place, whereas the solid-like atoms contribute the least because of their lowest correlation level with the liquid-like atoms. Unlike the “geometrically unfavored motifs” model which fails to consider the role of medium-range order, our model gives a definite structure for the so-called “soft spots”, that is, a combination of liquid-like atoms and their neighbors, in favor of quantifying and comparing their number between different metallic glasses, which can provide a rational explanation for the unique mechanical behavior of metallic glasses.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Materials Sciences & Engineering Division (SC-22.2)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1461215

Alternate ID(s):: OSTI ID: 1493272

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Vol. 4 Journal Issue: 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

Citation Metrics:

Cited by: 35 works

Citation information provided by
Web of Science

References (54)

A new order for metallic glasses Yavari, Alain Reza Nature, Vol. 439, Issue 7075 https://doi.org/10.1038/439405a	journal	January 2006
Medium-range structure and glass forming ability in Zr–Cu–Al bulk metallic glasses Zhang, Pei; Maldonis, Jason J.; Besser, M. F. Acta Materialia, Vol. 109 https://doi.org/10.1016/j.actamat.2016.02.006	journal	May 2016
Tuning order in disorder Ma, Evan Nature Materials, Vol. 14, Issue 6 https://doi.org/10.1038/nmat4300	journal	May 2015
Analysis of granular flow in a pebble-bed nuclear reactor Rycroft, Chris H.; Grest, Gary S.; Landry, James W. Physical Review E, Vol. 74, Issue 2 https://doi.org/10.1103/PhysRevE.74.021306	journal	August 2006
Atomic structure of Zr–Cu glassy alloys and detection of deviations from ideal solution behavior with Al addition by x-ray diffraction using synchrotron light in transmission Georgarakis, K.; Yavari, A. R.; Louzguine-Luzgin, D. V. Applied Physics Letters, Vol. 94, Issue 19 https://doi.org/10.1063/1.3136428	journal	May 2009
Charge-transfer-enhanced prism-type local order in amorphous Mg65Cu25Y10: Short-to-medium-range structural evolution underlying liquid fragility and heat capacity Ding, Jun; Cheng, Yongqiang; Ma, Evan Acta Materialia, Vol. 61, Issue 8 https://doi.org/10.1016/j.actamat.2013.02.004	journal	May 2013
Full icosahedra dominate local order in Cu64Zr34 metallic glass and supercooled liquid Ding, Jun; Cheng, Yong-Qiang; Ma, Evan Acta Materialia, Vol. 69 https://doi.org/10.1016/j.actamat.2014.02.005	journal	May 2014
Effect of local structures and atomic packing on glass forming ability in CuxZr100−x metallic glasses Peng, H. L.; Li, M. Z.; Wang, W. H. Applied Physics Letters, Vol. 96, Issue 2 https://doi.org/10.1063/1.3282800	journal	January 2010
Mapping the Magic Numbers in Binary Lennard-Jones Clusters Doye, Jonathan P. K.; Meyer, Lars Physical Review Letters, Vol. 95, Issue 6 https://doi.org/10.1103/PhysRevLett.95.063401	journal	August 2005
Stabilization of metallic supercooled liquid and bulk amorphous alloys Inoue, Akihisa Acta Materialia, Vol. 48, Issue 1 https://doi.org/10.1016/S1359-6454(99)00300-6	journal	January 2000
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Atomic packing and short-to-medium-range order in metallic glasses Sheng, H. W.; Luo, W. K.; Alamgir, F. M. Nature, Vol. 439, Issue 7075 https://doi.org/10.1038/nature04421	journal	January 2006
Nanoscale Structure and Structural Relaxation in ${Zr}_{50} {Cu}_{45} {Al}_{5}$ Bulk Metallic Glass Hwang, Jinwoo; Melgarejo, Z. H.; Kalay, Y. E. Physical Review Letters, Vol. 108, Issue 19 https://doi.org/10.1103/PhysRevLett.108.195505	journal	May 2012
Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy Zhang, Y.; Ashcraft, R.; Mendelev, M. I. The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4968212	journal	November 2016
Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations Hu, Y. C.; Guan, P. F.; Li, M. Z. Physical Review B, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevB.93.214202	journal	June 2016
Metallic Liquids and Glasses: Atomic Order and Global Packing Liu, X. J.; Xu, Y.; Hui, X. Physical Review Letters, Vol. 105, Issue 15 https://doi.org/10.1103/PhysRevLett.105.155501	journal	October 2010
Atomic Level Structure in Multicomponent Bulk Metallic Glass Cheng, Y. Q.; Ma, E.; Sheng, H. W. Physical Review Letters, Vol. 102, Issue 24 https://doi.org/10.1103/PhysRevLett.102.245501	journal	June 2009
Dynamics of viscoplastic deformation in amorphous solids Falk, M. L.; Langer, J. S. Physical Review E, Vol. 57, Issue 6 https://doi.org/10.1103/PhysRevE.57.7192	journal	June 1998
A brief overview of bulk metallic glasses Chen, Mingwei NPG Asia Materials, Vol. 3, Issue 9 https://doi.org/10.1038/asiamat.2011.30	journal	September 2011
Roles of minor additions in formation and properties of bulk metallic glasses Wang, W. Progress in Materials Science, Vol. 52, Issue 4 https://doi.org/10.1016/j.pmatsci.2006.07.003	journal	May 2007
Complex alloy structures regarded as sphere packings. I. Definitions and basic principles Frank, F. C.; Kasper, J. S. Acta Crystallographica, Vol. 11, Issue 3 https://doi.org/10.1107/S0365110X58000487	journal	March 1958
Tailoring structural inhomogeneities in metallic glasses to enable tensile ductility at room temperature Ma, E.; Ding, J. Materials Today, Vol. 19, Issue 10 https://doi.org/10.1016/j.mattod.2016.04.001	journal	December 2016
Structural heterogeneity and medium-range order in ${Zr}_{x} {Cu}_{100 - x}$ metallic glasses Li, Maozhi; Wang, C. Z.; Hao, S. G. Physical Review B, Vol. 80, Issue 18 https://doi.org/10.1103/PhysRevB.80.184201	journal	November 2009
A predictive structural model for bulk metallic glasses Laws, K. J.; Miracle, D. B.; Ferry, M. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9123	journal	September 2015
Inhomogeneous flow and fracture of glassy materials Furukawa, Akira; Tanaka, Hajime Nature Materials, Vol. 8, Issue 7 https://doi.org/10.1038/nmat2468	journal	June 2009
How can a minor element added to a binary amorphous alloy simultaneously improve the plasticity and glass-forming ability? Kim, Hong-Kyu; Lee, Mirim; Lee, Kwang-Ryeol Acta Materialia, Vol. 61, Issue 17 https://doi.org/10.1016/j.actamat.2013.07.044	journal	October 2013
The influence of efficient atomic packing on the constitution of metallic glasses Miracle, D. B.; Sanders, W. S.; Senkov, O. N. Philosophical Magazine, Vol. 83, Issue 20 https://doi.org/10.1080/1478643031000098828	journal	July 2003
Correlating local structure with inhomogeneous elastic deformation in a metallic glass Ding, J.; Cheng, Y. Q.; Ma, E. Applied Physics Letters, Vol. 101, Issue 12 https://doi.org/10.1063/1.4754121	journal	September 2012
Nosé–Hoover chains: The canonical ensemble via continuous dynamics Martyna, Glenn J.; Klein, Michael L.; Tuckerman, Mark The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463940	journal	August 1992
A structural model for metallic glasses Miracle, Daniel B. Nature Materials, Vol. 3, Issue 10 https://doi.org/10.1038/nmat1219	journal	September 2004
Structural Signature of Plastic Deformation in Metallic Glasses Peng, H. L.; Li, M. Z.; Wang, W. H. Physical Review Letters, Vol. 106, Issue 13 https://doi.org/10.1103/PhysRevLett.106.135503	journal	March 2011
“Work-Hardenable” Ductile Bulk Metallic Glass Das, Jayanta; Tang, Mei Bo; Kim, Ki Buem Physical Review Letters, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevLett.94.205501	journal	May 2005
Bulk metallic glasses Wang, W. H.; Dong, C.; Shek, C. H. Materials Science and Engineering: R: Reports, Vol. 44, Issue 2-3 https://doi.org/10.1016/j.mser.2004.03.001	journal	June 2004
Composition-dependent stability of the medium-range order responsible for metallic glass formation Zhang, Feng; Ji, Min; Fang, Xiao-Wei Acta Materialia, Vol. 81 https://doi.org/10.1016/j.actamat.2014.08.041	journal	December 2014
Characterization of Nanoscale Mechanical Heterogeneity in a Metallic Glass by Dynamic Force Microscopy Liu, Y. H.; Wang, D.; Nakajima, K. Physical Review Letters, Vol. 106, Issue 12 https://doi.org/10.1103/PhysRevLett.106.125504	journal	March 2011
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Direct observation of local atomic order in a metallic glass Hirata, Akihiko; Guan, Pengfei; Fujita, Takeshi Nature Materials, Vol. 10, Issue 1 https://doi.org/10.1038/nmat2897	journal	November 2010
Geometry of the Structure of Monatomic Liquids Bernal, J. D. Nature, Vol. 185, Issue 4706 https://doi.org/10.1038/185068a0	journal	January 1960
Spatial correlation of elastic heterogeneity tunes the deformation behavior of metallic glasses Wang, Neng; Ding, Jun; Yan, Feng npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0077-8	journal	April 2018
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Local elastic properties of a metallic glass Wagner, Hannes; Bedorf, Dennis; Küchemann, Stefan Nature Materials, Vol. 10, Issue 6 https://doi.org/10.1038/nmat3024	journal	May 2011
Atomic packing in Fe-based metallic glasses Yu, Q.; Wang, X. D.; Lou, H. B. Acta Materialia, Vol. 102 https://doi.org/10.1016/j.actamat.2015.09.001	journal	January 2016
Order, frustration, and defects in liquids and glasses Nelson, David R. Physical Review B, Vol. 28, Issue 10 https://doi.org/10.1103/PhysRevB.28.5515	journal	November 1983
Correlation between Viscoelastic Moduli and Atomic Rearrangements in Metallic Glasses Yu, Hai-Bin; Richert, Ranko; Samwer, Konrad The Journal of Physical Chemistry Letters, Vol. 7, Issue 19 https://doi.org/10.1021/acs.jpclett.6b01738	journal	September 2016
Correlation between Dynamic Heterogeneity and Medium-Range Order in Two-Dimensional Glass-Forming Liquids Kawasaki, Takeshi; Araki, Takeaki; Tanaka, Hajime Physical Review Letters, Vol. 99, Issue 21 https://doi.org/10.1103/PhysRevLett.99.215701	journal	November 2007
Atomistic basis for the plastic yield criterion of metallic glass Schuh, Christopher A.; Lund, Alan C. Nature Materials, Vol. 2, Issue 7 https://doi.org/10.1038/nmat918	journal	June 2003
Theory of Shear Banding in Metallic Glasses and Molecular Dynamics Calculations Shimizu, Futoshi; Ogata, Shigenobu; Li, Ju MATERIALS TRANSACTIONS, Vol. 48, Issue 11 https://doi.org/10.2320/matertrans.MJ200769	journal	January 2007
Universal structural parameter to quantitatively predict metallic glass properties Ding, Jun; Cheng, Yong-Qiang; Sheng, Howard Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms13733	journal	December 2016
Irreversible reorganization in a supercooled liquid originates from localized soft modes Widmer-Cooper, Asaph; Perry, Heidi; Harrowell, Peter Nature Physics, Vol. 4, Issue 9 https://doi.org/10.1038/nphys1025	journal	July 2008
Efficient local atomic packing in metallic glasses and its correlation with glass-forming ability Ma, D.; Stoica, A. D.; Wang, X-L. Physical Review B, Vol. 80, Issue 1 https://doi.org/10.1103/PhysRevB.80.014202	journal	July 2009
Atomic-level structure and structure–property relationship in metallic glasses Cheng, Y. Q.; Ma, E. Progress in Materials Science, Vol. 56, Issue 4 https://doi.org/10.1016/j.pmatsci.2010.12.002	journal	May 2011
Power-law scaling and fractal nature of medium-range order in metallic glasses Ma, D.; Stoica, A. D.; Wang, X. -L. Nature Materials, Vol. 8, Issue 1 https://doi.org/10.1038/nmat2340	journal	December 2008
Soft spots and their structural signature in a metallic glass Ding, Jun; Patinet, Sylvain; Falk, Michael L. Proceedings of the National Academy of Sciences, Vol. 111, Issue 39 https://doi.org/10.1073/pnas.1412095111	journal	September 2014
Intrinsic correlation between β-relaxation and spatial heterogeneity in a metallic glass Zhu, F.; Nguyen, H. K.; Song, S. X. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11516	journal	May 2016